University of Twente, The Netherlands

Computational Materials Science, Faculty of Science and Technology, University of Twente, The Netherlands and Electronic Structure of Materials, Faculty of Science, Radboud University Nijmegen, The Netherlands.

The group's main expertise is in ab initio electronic structure methods which they have developed and applied to a wide variety of condensed matter situations (metalhydrides, semiconductors, permanent magnetic materials, organic materials; (surface) energetics, lattice dynamics, transport, optical excitations etc.) using both localized-orbital and plane-wave based methods in all-electron and pseudopotential forms. They started work on switchable mirror metal hydrides in 1997, addressing the energetics, the optical and the lattice dynamical properties and since 2003 they focus upon hydrogen storage materials. Solid-state DFT (density functional theory) codes are the appropriate tools for addressing bulk properties. The most flexible and powerful of such codes at present are based upon pseudo-potentials and plane wave basis sets, and use Car-Parrinello techniques for simultaneous electronic and structural optimization. Optical properties are obtained by combining such results with those obtained in first-principles GW calculations. The two groups have a long-standing collaboration and work together in a project on hydrogen storage materials, supported by the Dutch organization "Advanced Technology for Sustainability (ACTS)".

Dr. Geert Brocks is an expert on ab-initio calculations. He obtained his PhD (cum laude) in 1987 at the Radboud University in Nijmegen. After military service he accepted a position at Philips Research Laboratories in Eindhoven in 1988, working as a theorist in the materials science department. In 1998 he joined the Computational Materials Science group at the University of Twente headed by Prof. P. J. Kelly, where at present he is Associate Professor. His expertise is in the field of ab initio electronic structure calculations, developing algorithms and applying them to a wide variety of condensed matter problems including metal hydrides and hydrogen storage materials. He has written close to 60 papers, which have been cited over 1500 times.

Dr. Gilles de Wijs is an expert in first-principles calculations. He obtained his PhD in 1995 at the Rijksuniversiteit Groningen. After post-docs in Lyon (CECAM), Keele (UK), Nijmegen and Groningen he became assistant professor in the Electronic Structure of Materials group at the Radboud University in Nijmegen in 2002. He works with Prof. R. A. de Groot within FOM program 88. He has wide-range experience in first-principles modeling of materials, including inorganic liquids & amorphous materials, semiconductor surfaces, spintronic materials, covering such various topics as electronic structure, magnetism and first-principles thermodynamics. He has (co-)authored approximately 50 papers, which have been cited over 550 times.

Facilities: access to and expertise on a wide range of computer codes for ab initio calculations; a 34 Opteron 2.2 Ghz processor cluster with 120 Gb memory and high-speed Infiniband connections; a large supply of computing time on the Dutch national super computers (NCF).

P. van Gelderen, P.A. Bobbert, P.J. Kelly and G. Brocks, "Parameter-free quasi-particle calculations for YH3", Phys. Rev. Lett. 85 (2000) 2989.

P. van Gelderen, P.J. Kelly and G. Brocks, "Phonon spectrum of YH3: Evidence for a broken symmetry structure", Phys. Rev. B 63(R) (2001), 100301.

M. J. van Setten, G. A. de Wijs, V. A. Popa and G. Brocks, "Ab initio study of Mg(AlH4)2", Phys. Rev. B 72 (2005), 073107.

Contact

Dr. Geert H.L.A. Brocks
University of Twente
Computational Materials Science, Faculty of Science and Technology and MESA+ Research Institute
PO 217
NL-7500 AE Enschede
The Netherlands

Phone +31 (53) 489 3155
Fax +31 (53) 489 2910

http://cms.tnw.utwente.nl/